(Z)-4-[4-(carboxymethylcarbamoyl)anilino]-4-oxobut-2-enoic acid

C13H12N2O6 — CID 54609782

IUPAC(Z)-4-[4-(carboxymethylcarbamoyl)anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1ccc(C(=O)NCC(=O)O)cc1
InChIInChI=1S/C13H12N2O6/c16-10(5-6-11(17)18)15-9-3-1-8(2-4-9)13(21)14-7-12(19)20/h1-6H,7H2,(H,14,21)(H,15,16)(H,17,18)(H,19,20)/b6-5-
InChIKeyLXWLHBPEOKDYLU-WAYWQWQTSA-N
MW292.25 g/mol
LogP0.08
Rot. Bonds6

About (Z)-4-[4-(carboxymethylcarbamoyl)anilino]-4-oxobut-2-enoic acid

(Z)-4-[4-(carboxymethylcarbamoyl)anilino]-4-oxobut-2-enoic acid (PubChem CID 54609782) has the molecular formula C13H12N2O6 and a molecular weight of 292.25 g/mol. Its IUPAC name is (Z)-4-[4-(carboxymethylcarbamoyl)anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[4-(carboxymethylcarbamoyl)anilino]-4-oxobut-2-enoic acid
PubChem CID54609782
Molecular FormulaC13H12N2O6
Molecular Weight292.25 g/mol
Exact Mass292.07
IUPAC Name(Z)-4-[4-(carboxymethylcarbamoyl)anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1ccc(C(=O)NCC(=O)O)cc1
InChIInChI=1S/C13H12N2O6/c16-10(5-6-11(17)18)15-9-3-1-8(2-4-9)13(21)14-7-12(19)20/h1-6H,7H2,(H,14,21)(H,15,16)(H,17,18)(H,19,20)/b6-5-
InChIKeyLXWLHBPEOKDYLU-WAYWQWQTSA-N
XLogP0.08
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[4-(ethylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 17234256
2-[[4-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]benzoyl]amino]acetic acid
CID 84552256
4-[4-(tert-butylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 53407470
(E)-4-[4-(butan-2-ylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 17201190
4-[4-(carboxymethyl)anilino]-4-oxobut-2-enoic acid
CID 53395773
(E)-4-(4-benzoylanilino)-4-oxobut-2-enoic acid
CID 707781
2-[[2-[(4-acetamidobenzoyl)amino]acetyl]amino]acetic acid
CID 43465277
2-[[4-(dimethylcarbamoylamino)benzoyl]amino]acetic acid
CID 61196082
2-[[4-[(5-oxo-5-phenylpentanoyl)amino]benzoyl]amino]acetic acid
CID 108796240
4-(4-methoxycarbonylanilino)-4-oxobut-2-enoic acid
CID 680908
4-(carboxymethylcarbamoyl)benzoic acid
CID 166957862
(Z)-4-[4-(2-methoxyethoxycarbonyl)anilino]-4-oxobut-2-enoic acid
CID 28811113

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-(carboxymethylcarbamoyl)anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[4-(carboxymethylcarbamoyl)anilino]-4-oxobut-2-enoic acid (CID 54609782) is (Z)-4-[4-(carboxymethylcarbamoyl)anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[4-(carboxymethylcarbamoyl)anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[4-(carboxymethylcarbamoyl)anilino]-4-oxobut-2-enoic acid is O=C(O)/C=C\C(=O)Nc1ccc(C(=O)NCC(=O)O)cc1.
What is the InChIKey of (Z)-4-[4-(carboxymethylcarbamoyl)anilino]-4-oxobut-2-enoic acid?
The InChIKey is LXWLHBPEOKDYLU-WAYWQWQTSA-N. The full InChI is InChI=1S/C13H12N2O6/c16-10(5-6-11(17)18)15-9-3-1-8(2-4-9)13(21)14-7-12(19)20/h1-6H,7H2,(H,14,21)(H,15,16)(H,17,18)(H,19,20)/b6-5-.
What are the key properties of (Z)-4-[4-(carboxymethylcarbamoyl)anilino]-4-oxobut-2-enoic acid?
(Z)-4-[4-(carboxymethylcarbamoyl)anilino]-4-oxobut-2-enoic acid has a molecular weight of 292.25 g/mol, XLogP of 0.08, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-(carboxymethylcarbamoyl)anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 54609782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).